1-nitro-4-(trifluoromethoxysulfanyl)benzene

C7H4F3NO3S — CID 21203462

IUPAC1-nitro-4-(trifluoromethoxysulfanyl)benzene
SMILESO=[N+]([O-])c1ccc(SOC(F)(F)F)cc1
InChIInChI=1S/C7H4F3NO3S/c8-7(9,10)14-15-6-3-1-5(2-4-6)11(12)13/h1-4H
InChIKeySPGHOWJDSUUZQL-UHFFFAOYSA-N
MW239.17 g/mol
LogP3.14
Rot. Bonds3

About 1-nitro-4-(trifluoromethoxysulfanyl)benzene

1-nitro-4-(trifluoromethoxysulfanyl)benzene (PubChem CID 21203462) has the molecular formula C7H4F3NO3S and a molecular weight of 239.17 g/mol. Its IUPAC name is 1-nitro-4-(trifluoromethoxysulfanyl)benzene.

Molecular Properties

Compound Name1-nitro-4-(trifluoromethoxysulfanyl)benzene
PubChem CID21203462
Molecular FormulaC7H4F3NO3S
Molecular Weight239.17 g/mol
Exact Mass238.99
IUPAC Name1-nitro-4-(trifluoromethoxysulfanyl)benzene
SMILESO=[N+]([O-])c1ccc(SOC(F)(F)F)cc1
InChIInChI=1S/C7H4F3NO3S/c8-7(9,10)14-15-6-3-1-5(2-4-6)11(12)13/h1-4H
InChIKeySPGHOWJDSUUZQL-UHFFFAOYSA-N
XLogP3.14
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.17
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-nitro-4-(1,1,2,2,2-pentafluoroethoxysulfanyl)benzene
CID 171061621
(4-nitrophenyl)sulfanyl trifluoromethanesulfonate
CID 12963238
1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-nitrobenzene
CID 12670654
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-nitrophenyl)sulfanylphenyl]phenyl]propan-2-yl]-4-[4-(4-nitrophenyl)sulfanylphenyl]benzene
CID 175344107
1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-methylbenzene
CID 175970464
2-(4-nitrophenyl)sulfanyloxyethanol
CID 71051820
1-nitro-4-[(4-nitrophenyl)tetrasulfanyl]benzene
CID 11090037
formic acid;1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene
CID 158646352
1-(2-chloro-1,1,2,2-tetrafluoroethoxy)-4-nitrobenzene
CID 12030755
1-nitro-4-pentoxysulfanylbenzene
CID 86164010
1-(2-chloro-2,2-difluoroethoxy)-4-nitrobenzene
CID 134985893

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-(trifluoromethoxysulfanyl)benzene?
The IUPAC name of 1-nitro-4-(trifluoromethoxysulfanyl)benzene (CID 21203462) is 1-nitro-4-(trifluoromethoxysulfanyl)benzene.
What is the SMILES notation for 1-nitro-4-(trifluoromethoxysulfanyl)benzene?
The canonical SMILES for 1-nitro-4-(trifluoromethoxysulfanyl)benzene is O=[N+]([O-])c1ccc(SOC(F)(F)F)cc1.
What is the InChIKey of 1-nitro-4-(trifluoromethoxysulfanyl)benzene?
The InChIKey is SPGHOWJDSUUZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3NO3S/c8-7(9,10)14-15-6-3-1-5(2-4-6)11(12)13/h1-4H.
What are the key properties of 1-nitro-4-(trifluoromethoxysulfanyl)benzene?
1-nitro-4-(trifluoromethoxysulfanyl)benzene has a molecular weight of 239.17 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-(trifluoromethoxysulfanyl)benzene is sourced from PubChem (CID 21203462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).